vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 07:36:39 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.260 0.398 0.266- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.88 5 0.557 0.580 0.503- 56 1.10 55 1.10 57 1.10 12 1.86 6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.88 8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.353 0.541 0.349- 42 1.48 43 1.49 18 1.65 25 1.75 10 0.442 0.475 0.347- 45 1.49 44 1.50 27 1.73 25 1.74 11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76 12 0.614 0.574 0.451- 22 1.65 21 1.66 5 1.86 4 1.88 13 0.650 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74 15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.72 28 1.75 16 0.573 0.365 0.571- 67 1.49 68 1.49 29 1.74 28 1.76 17 0.274 0.523 0.174- 33 0.98 7 1.65 18 0.302 0.511 0.343- 9 1.65 7 1.65 19 0.186 0.563 0.139- 40 0.97 8 1.68 20 0.126 0.598 0.261- 41 0.97 8 1.67 21 0.609 0.583 0.342- 54 0.98 12 1.66 22 0.634 0.500 0.475- 14 1.64 12 1.65 23 0.647 0.713 0.343- 61 0.97 13 1.68 24 0.698 0.766 0.469- 62 0.97 13 1.67 25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76 26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73 27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73 28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76 29 0.609 0.385 0.658- 70 1.00 69 1.01 16 1.74 30 0.613 0.257 0.338- 71 1.02 72 1.02 15 1.72 31 0.196 0.500 0.372- 1 1.10 32 0.216 0.579 0.338- 1 1.10 33 0.249 0.544 0.143- 17 0.98 34 0.254 0.374 0.331- 2 1.10 35 0.291 0.379 0.239- 2 1.10 36 0.233 0.381 0.221- 2 1.10 37 0.103 0.464 0.165- 3 1.10 38 0.114 0.440 0.278- 3 1.10 39 0.152 0.417 0.192- 3 1.10 40 0.167 0.586 0.096- 19 0.97 41 0.098 0.585 0.286- 20 0.97 42 0.370 0.561 0.260- 9 1.48 43 0.352 0.599 0.410- 9 1.49 44 0.466 0.424 0.401- 10 1.50 45 0.444 0.457 0.251- 10 1.49 46 0.336 0.374 0.432- 11 1.49 47 0.407 0.389 0.512- 11 1.49 48 0.307 0.477 0.547- 26 1.02 49 0.354 0.492 0.602- 26 1.02 50 0.487 0.570 0.309- 27 1.02 51 0.468 0.578 0.412- 27 1.02 52 0.649 0.639 0.571- 4 1.10 53 0.687 0.620 0.486- 4 1.10 54 0.623 0.624 0.319- 21 0.98 55 0.557 0.571 0.575- 5 1.10 56 0.536 0.542 0.471- 5 1.10 57 0.542 0.629 0.490- 5 1.10 58 0.602 0.825 0.469- 6 1.10 59 0.605 0.781 0.571- 6 1.10 60 0.570 0.751 0.483- 6 1.10 61 0.654 0.751 0.305- 23 0.97 62 0.698 0.801 0.514- 24 0.97 63 0.655 0.416 0.350- 14 1.50 64 0.683 0.401 0.502- 14 1.49 65 0.536 0.288 0.410- 15 1.49 66 0.570 0.363 0.297- 15 1.49 67 0.536 0.415 0.579- 16 1.49 68 0.556 0.296 0.584- 16 1.49 69 0.615 0.433 0.673- 29 1.01 70 0.635 0.356 0.672- 29 1.00 71 0.637 0.268 0.294- 30 1.02 72 0.622 0.219 0.379- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.207958150 0.528246900 0.313996940 0.259608250 0.397800010 0.265887140 0.129525140 0.457075870 0.215351540 0.652900770 0.638098180 0.498301420 0.557071720 0.580097600 0.502753330 0.602530100 0.774917000 0.498159020 0.261693080 0.490893350 0.272416990 0.161319630 0.536556190 0.233040340 0.353314220 0.540750010 0.349014410 0.441788200 0.475296520 0.347478540 0.367602180 0.423179270 0.473056110 0.613525990 0.574244950 0.451366330 0.650297680 0.724557710 0.453342530 0.643294470 0.421411820 0.447547940 0.578375090 0.319784980 0.376833510 0.572790520 0.365353110 0.570910500 0.273901350 0.522536140 0.173534150 0.301964260 0.511498650 0.342595800 0.185755130 0.562620520 0.138837250 0.126143120 0.597534890 0.261168530 0.609488110 0.582615680 0.341715690 0.633505080 0.499573660 0.474980170 0.646889090 0.713195720 0.342815900 0.697704370 0.766276820 0.469324100 0.387904640 0.477636060 0.390425050 0.338209320 0.460704030 0.558465250 0.462571080 0.555741760 0.351873210 0.597934080 0.369090440 0.465292260 0.608791590 0.384596750 0.658271790 0.612723370 0.257141460 0.338340290 0.196283160 0.499715520 0.372445930 0.215929840 0.579140510 0.337742890 0.248894690 0.544442380 0.143321550 0.254380920 0.374434870 0.331365430 0.291270920 0.378577980 0.239168890 0.232845700 0.381066680 0.220971690 0.103059960 0.463618110 0.165233440 0.113855020 0.439628190 0.277590010 0.151764540 0.417001190 0.191886740 0.167015000 0.585751390 0.096107960 0.097598170 0.585056550 0.286438670 0.369765470 0.560842620 0.259581190 0.352040510 0.599279340 0.410006020 0.466325660 0.423822130 0.400745450 0.444091780 0.457259110 0.251364420 0.336229660 0.374143150 0.432436420 0.407124090 0.388859190 0.511861010 0.306686930 0.477390040 0.547038480 0.354104670 0.491769200 0.602086190 0.487155170 0.569720970 0.308901060 0.467697810 0.578107560 0.411805670 0.648521650 0.639268700 0.571318190 0.687025140 0.619816890 0.485816880 0.622688220 0.624177320 0.318887480 0.556645740 0.571082960 0.575100010 0.536320120 0.541628240 0.470888580 0.541819590 0.629219550 0.489852210 0.601626860 0.825345720 0.468684060 0.604522070 0.780539330 0.571175550 0.570376610 0.750862240 0.483265820 0.653906200 0.751017450 0.304582120 0.697939050 0.801119630 0.513953580 0.654632170 0.416306290 0.350456400 0.682556420 0.401035380 0.502239040 0.536421610 0.288379720 0.409637820 0.570004430 0.362899010 0.297285340 0.535592300 0.414531240 0.578903530 0.556242190 0.295553520 0.583673420 0.614645840 0.432979230 0.673223350 0.635276650 0.355722180 0.671956530 0.637409230 0.268263320 0.294278970 0.622306390 0.218902120 0.379434020 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.20795815 0.52824690 0.31399694 0.25960825 0.39780001 0.26588714 0.12952514 0.45707587 0.21535154 0.65290077 0.63809818 0.49830142 0.55707172 0.58009760 0.50275333 0.60253010 0.77491700 0.49815902 0.26169308 0.49089335 0.27241699 0.16131963 0.53655619 0.23304034 0.35331422 0.54075001 0.34901441 0.44178820 0.47529652 0.34747854 0.36760218 0.42317927 0.47305611 0.61352599 0.57424495 0.45136633 0.65029768 0.72455771 0.45334253 0.64329447 0.42141182 0.44754794 0.57837509 0.31978498 0.37683351 0.57279052 0.36535311 0.57091050 0.27390135 0.52253614 0.17353415 0.30196426 0.51149865 0.34259580 0.18575513 0.56262052 0.13883725 0.12614312 0.59753489 0.26116853 0.60948811 0.58261568 0.34171569 0.63350508 0.49957366 0.47498017 0.64688909 0.71319572 0.34281590 0.69770437 0.76627682 0.46932410 0.38790464 0.47763606 0.39042505 0.33820932 0.46070403 0.55846525 0.46257108 0.55574176 0.35187321 0.59793408 0.36909044 0.46529226 0.60879159 0.38459675 0.65827179 0.61272337 0.25714146 0.33834029 0.19628316 0.49971552 0.37244593 0.21592984 0.57914051 0.33774289 0.24889469 0.54444238 0.14332155 0.25438092 0.37443487 0.33136543 0.29127092 0.37857798 0.23916889 0.23284570 0.38106668 0.22097169 0.10305996 0.46361811 0.16523344 0.11385502 0.43962819 0.27759001 0.15176454 0.41700119 0.19188674 0.16701500 0.58575139 0.09610796 0.09759817 0.58505655 0.28643867 0.36976547 0.56084262 0.25958119 0.35204051 0.59927934 0.41000602 0.46632566 0.42382213 0.40074545 0.44409178 0.45725911 0.25136442 0.33622966 0.37414315 0.43243642 0.40712409 0.38885919 0.51186101 0.30668693 0.47739004 0.54703848 0.35410467 0.49176920 0.60208619 0.48715517 0.56972097 0.30890106 0.46769781 0.57810756 0.41180567 0.64852165 0.63926870 0.57131819 0.68702514 0.61981689 0.48581688 0.62268822 0.62417732 0.31888748 0.55664574 0.57108296 0.57510001 0.53632012 0.54162824 0.47088858 0.54181959 0.62921955 0.48985221 0.60162686 0.82534572 0.46868406 0.60452207 0.78053933 0.57117555 0.57037661 0.75086224 0.48326582 0.65390620 0.75101745 0.30458212 0.69793905 0.80111963 0.51395358 0.65463217 0.41630629 0.35045640 0.68255642 0.40103538 0.50223904 0.53642161 0.28837972 0.40963782 0.57000443 0.36289901 0.29728534 0.53559230 0.41453124 0.57890353 0.55624219 0.29555352 0.58367342 0.61464584 0.43297923 0.67322335 0.63527665 0.35572218 0.67195653 0.63740923 0.26826332 0.29427897 0.62230639 0.21890212 0.37943402 position of ions in cartesian coordinates (Angst): 6.23874450 10.56493800 4.70995410 7.78824750 7.95600020 3.98830710 3.88575420 9.14151740 3.23027310 19.58702310 12.76196360 7.47452130 16.71215160 11.60195200 7.54129995 18.07590300 15.49834000 7.47238530 7.85079240 9.81786700 4.08625485 4.83958890 10.73112380 3.49560510 10.59942660 10.81500020 5.23521615 13.25364600 9.50593040 5.21217810 11.02806540 8.46358540 7.09584165 18.40577970 11.48489900 6.77049495 19.50893040 14.49115420 6.80013795 19.29883410 8.42823640 6.71321910 17.35125270 6.39569960 5.65250265 17.18371560 7.30706220 8.56365750 8.21704050 10.45072280 2.60301225 9.05892780 10.22997300 5.13893700 5.57265390 11.25241040 2.08255875 3.78429360 11.95069780 3.91752795 18.28464330 11.65231360 5.12573535 19.00515240 9.99147320 7.12470255 19.40667270 14.26391440 5.14223850 20.93113110 15.32553640 7.03986150 11.63713920 9.55272120 5.85637575 10.14627960 9.21408060 8.37697875 13.87713240 11.11483520 5.27809815 17.93802240 7.38180880 6.97938390 18.26374770 7.69193500 9.87407685 18.38170110 5.14282920 5.07510435 5.88849480 9.99431040 5.58668895 6.47789520 11.58281020 5.06614335 7.46684070 10.88884760 2.14982325 7.63142760 7.48869740 4.97048145 8.73812760 7.57155960 3.58753335 6.98537100 7.62133360 3.31457535 3.09179880 9.27236220 2.47850160 3.41565060 8.79256380 4.16385015 4.55293620 8.34002380 2.87830110 5.01045000 11.71502780 1.44161940 2.92794510 11.70113100 4.29658005 11.09296410 11.21685240 3.89371785 10.56121530 11.98558680 6.15009030 13.98976980 8.47644260 6.01118175 13.32275340 9.14518220 3.77046630 10.08688980 7.48286300 6.48654630 12.21372270 7.77718380 7.67791515 9.20060790 9.54780080 8.20557720 10.62314010 9.83538400 9.03129285 14.61465510 11.39441940 4.63351590 14.03093430 11.56215120 6.17708505 19.45564950 12.78537400 8.56977285 20.61075420 12.39633780 7.28725320 18.68064660 12.48354640 4.78331220 16.69937220 11.42165920 8.62650015 16.08960360 10.83256480 7.06332870 16.25458770 12.58439100 7.34778315 18.04880580 16.50691440 7.03026090 18.13566210 15.61078660 8.56763325 17.11129830 15.01724480 7.24898730 19.61718600 15.02034900 4.56873180 20.93817150 16.02239260 7.70930370 19.63896510 8.32612580 5.25684600 20.47669260 8.02070760 7.53358560 16.09264830 5.76759440 6.14456730 17.10013290 7.25798020 4.45928010 16.06776900 8.29062480 8.68355295 16.68726570 5.91107040 8.75510130 18.43937520 8.65958460 10.09835025 19.05829950 7.11444360 10.07934795 19.12227690 5.36526640 4.41418455 18.66919170 4.37804240 5.69151030 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2393 Maximum index for augmentation-charges 1419 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1449146E+04 (-0.4419960E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -19704.25362584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87043733 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00159209 eigenvalues EBANDS = -1103.15786978 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1449.14649535 eV energy without entropy = 1449.14808745 energy(sigma->0) = 1449.14702605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.1224597E+04 (-0.1148433E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -19704.25362584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87043733 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.04473197 eigenvalues EBANDS = -2327.80112830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 224.54956089 eV energy without entropy = 224.50482892 energy(sigma->0) = 224.53465023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5871834E+03 (-0.5838138E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -19704.25362584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87043733 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02935393 eigenvalues EBANDS = -2914.96914736 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -362.63383620 eV energy without entropy = -362.66319013 energy(sigma->0) = -362.64362084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.7083163E+02 (-0.7060500E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -19704.25362584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87043733 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03945206 eigenvalues EBANDS = -2985.81087830 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.46546901 eV energy without entropy = -433.50492107 energy(sigma->0) = -433.47861970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1591883E+01 (-0.1589237E+01) number of electron 184.0000054 magnetization augmentation part 8.2881684 magnetization Broyden mixing: rms(total) = 0.42638E+01 rms(broyden)= 0.42613E+01 rms(prec ) = 0.44239E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -19704.25362584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.87043733 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03976109 eigenvalues EBANDS = -2987.40307019 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.05735188 eV energy without entropy = -435.09711297 energy(sigma->0) = -435.07060557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4600705E+02 (-0.1481539E+02) number of electron 184.0000051 magnetization augmentation part 6.3914702 magnetization Broyden mixing: rms(total) = 0.20803E+01 rms(broyden)= 0.20796E+01 rms(prec ) = 0.21187E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20133.15590636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.19279948 PAW double counting = 10126.09743175 -9980.61001567 entropy T*S EENTRO = 0.05320780 eigenvalues EBANDS = -2532.70871395 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.05029780 eV energy without entropy = -389.10350559 energy(sigma->0) = -389.06803373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3477389E+01 (-0.1303216E+01) number of electron 184.0000051 magnetization augmentation part 6.1029769 magnetization Broyden mixing: rms(total) = 0.10404E+01 rms(broyden)= 0.10401E+01 rms(prec ) = 0.10655E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 1.2885 1.2885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20276.00549291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.39953912 PAW double counting = 15021.19199136 -14876.42751685 entropy T*S EENTRO = 0.04076574 eigenvalues EBANDS = -2393.85309400 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.57290840 eV energy without entropy = -385.61367414 energy(sigma->0) = -385.58649698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1445126E+01 (-0.2043011E+00) number of electron 184.0000051 magnetization augmentation part 6.1951548 magnetization Broyden mixing: rms(total) = 0.43969E+00 rms(broyden)= 0.43959E+00 rms(prec ) = 0.45990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 2.2192 1.0666 1.0666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20349.15980188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.41719352 PAW double counting = 17251.61561366 -17107.06678528 entropy T*S EENTRO = 0.04141536 eigenvalues EBANDS = -2323.05631723 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.12778270 eV energy without entropy = -384.16919805 energy(sigma->0) = -384.14158782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.5382809E+00 (-0.1786775E+00) number of electron 184.0000049 magnetization augmentation part 6.1738659 magnetization Broyden mixing: rms(total) = 0.14125E+00 rms(broyden)= 0.14103E+00 rms(prec ) = 0.16022E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2996 2.3128 1.0528 1.0528 0.7798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20428.72667526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.39224064 PAW double counting = 18862.01763150 -18717.75808263 entropy T*S EENTRO = 0.03424491 eigenvalues EBANDS = -2246.62976011 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.58950181 eV energy without entropy = -383.62374672 energy(sigma->0) = -383.60091678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.7730844E-01 (-0.3945917E-01) number of electron 184.0000050 magnetization augmentation part 6.1591768 magnetization Broyden mixing: rms(total) = 0.12550E+00 rms(broyden)= 0.12530E+00 rms(prec ) = 0.14345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1363 2.2895 1.1462 0.8430 0.8430 0.5597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20448.75352068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04807688 PAW double counting = 19018.00770247 -18873.74144199 entropy T*S EENTRO = 0.04002625 eigenvalues EBANDS = -2227.19393544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.51219337 eV energy without entropy = -383.55221962 energy(sigma->0) = -383.52553545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.2478198E-01 (-0.3056958E-01) number of electron 184.0000050 magnetization augmentation part 6.1598678 magnetization Broyden mixing: rms(total) = 0.79055E-01 rms(broyden)= 0.78840E-01 rms(prec ) = 0.95444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1141 2.2839 1.2485 0.9427 0.9427 0.8932 0.3738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20455.30423633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.14223017 PAW double counting = 19008.50363101 -18864.20867059 entropy T*S EENTRO = 0.04302654 eigenvalues EBANDS = -2220.74429133 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48741139 eV energy without entropy = -383.53043793 energy(sigma->0) = -383.50175357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2779881E-01 (-0.3614398E-02) number of electron 184.0000049 magnetization augmentation part 6.1574600 magnetization Broyden mixing: rms(total) = 0.59508E-01 rms(broyden)= 0.59473E-01 rms(prec ) = 0.75722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1587 2.0074 2.0074 1.1326 1.1326 0.8461 0.4923 0.4923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20467.57196829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.38021412 PAW double counting = 19016.70734041 -18872.37357469 entropy T*S EENTRO = 0.04933303 eigenvalues EBANDS = -2208.73185631 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45961258 eV energy without entropy = -383.50894561 energy(sigma->0) = -383.47605692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.1923317E-01 (-0.7963104E-02) number of electron 184.0000050 magnetization augmentation part 6.1560048 magnetization Broyden mixing: rms(total) = 0.73595E-01 rms(broyden)= 0.73403E-01 rms(prec ) = 0.84330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1060 2.1038 2.1038 1.0561 1.0561 0.8795 0.8795 0.3845 0.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20486.38542033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.67825737 PAW double counting = 18988.11672739 -18843.72396151 entropy T*S EENTRO = 0.04994349 eigenvalues EBANDS = -2190.25682497 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44037941 eV energy without entropy = -383.49032290 energy(sigma->0) = -383.45702724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1007928E-01 (-0.1523607E-02) number of electron 184.0000050 magnetization augmentation part 6.1538517 magnetization Broyden mixing: rms(total) = 0.35789E-01 rms(broyden)= 0.35657E-01 rms(prec ) = 0.46571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0876 2.2325 2.2325 1.1074 1.1074 0.8198 0.8198 0.6295 0.4196 0.4196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20493.05893765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.79605637 PAW double counting = 18987.13000981 -18842.72894640 entropy T*S EENTRO = 0.05036327 eigenvalues EBANDS = -2183.69974468 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43030013 eV energy without entropy = -383.48066340 energy(sigma->0) = -383.44708789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.2772270E-04 (-0.9691707E-03) number of electron 184.0000050 magnetization augmentation part 6.1505620 magnetization Broyden mixing: rms(total) = 0.42546E-01 rms(broyden)= 0.42444E-01 rms(prec ) = 0.51221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1349 2.5944 2.5944 1.0958 1.0958 1.0652 1.0652 0.5196 0.5196 0.3998 0.3998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20502.86580212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.94321017 PAW double counting = 18975.94485214 -18831.52737279 entropy T*S EENTRO = 0.04866661 eigenvalues EBANDS = -2174.05472556 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43027241 eV energy without entropy = -383.47893901 energy(sigma->0) = -383.44649461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.3981529E-03 (-0.1470985E-02) number of electron 184.0000050 magnetization augmentation part 6.1512807 magnetization Broyden mixing: rms(total) = 0.33350E-01 rms(broyden)= 0.33174E-01 rms(prec ) = 0.40613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1488 3.1212 2.5230 1.0300 1.0300 1.1325 1.1325 0.9554 0.4960 0.4960 0.3599 0.3599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20513.86472920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.08877644 PAW double counting = 18959.01822272 -18814.57874743 entropy T*S EENTRO = 0.05160136 eigenvalues EBANDS = -2163.22589728 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.42987425 eV energy without entropy = -383.48147561 energy(sigma->0) = -383.44707471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4176474E-02 (-0.8839840E-03) number of electron 184.0000050 magnetization augmentation part 6.1497140 magnetization Broyden mixing: rms(total) = 0.27779E-01 rms(broyden)= 0.27651E-01 rms(prec ) = 0.33030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 3.4782 2.4903 1.1124 1.1124 1.1840 1.1840 1.1723 0.6709 0.5087 0.5087 0.3581 0.3581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20522.19849598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.18512922 PAW double counting = 18949.62592203 -18805.17683000 entropy T*S EENTRO = 0.04839006 eigenvalues EBANDS = -2154.99906521 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.43405073 eV energy without entropy = -383.48244079 energy(sigma->0) = -383.45018075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9800202E-02 (-0.3441474E-03) number of electron 184.0000050 magnetization augmentation part 6.1493136 magnetization Broyden mixing: rms(total) = 0.12482E-01 rms(broyden)= 0.12448E-01 rms(prec ) = 0.16021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2548 4.2091 2.4736 1.8808 1.0958 1.0958 1.1378 1.1378 0.8642 0.6768 0.5120 0.5120 0.3586 0.3586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20530.11297230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.24507339 PAW double counting = 18937.15673471 -18792.70451728 entropy T*S EENTRO = 0.04891049 eigenvalues EBANDS = -2147.15797910 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.44385093 eV energy without entropy = -383.49276142 energy(sigma->0) = -383.46015443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1020126E-01 (-0.2297796E-03) number of electron 184.0000050 magnetization augmentation part 6.1494323 magnetization Broyden mixing: rms(total) = 0.77616E-02 rms(broyden)= 0.77014E-02 rms(prec ) = 0.97525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3160 4.7821 2.5250 1.7307 1.7307 1.0783 1.0783 1.0940 1.0940 0.7864 0.7864 0.5103 0.5103 0.3583 0.3583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20536.89733778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28220251 PAW double counting = 18927.76813392 -18783.31295815 entropy T*S EENTRO = 0.04964119 eigenvalues EBANDS = -2140.42463303 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.45405219 eV energy without entropy = -383.50369339 energy(sigma->0) = -383.47059926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8852324E-02 (-0.1195675E-03) number of electron 184.0000050 magnetization augmentation part 6.1491976 magnetization Broyden mixing: rms(total) = 0.45582E-02 rms(broyden)= 0.45519E-02 rms(prec ) = 0.57482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3921 5.7588 2.6258 2.4690 1.2601 1.2601 1.2605 1.0550 1.0550 0.8548 0.8548 0.6879 0.5116 0.5116 0.3585 0.3585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20540.15186528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28705270 PAW double counting = 18927.18235588 -18782.72575016 entropy T*S EENTRO = 0.04937299 eigenvalues EBANDS = -2137.18496979 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46290452 eV energy without entropy = -383.51227751 energy(sigma->0) = -383.47936218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.5983340E-02 (-0.3059498E-04) number of electron 184.0000050 magnetization augmentation part 6.1490599 magnetization Broyden mixing: rms(total) = 0.40582E-02 rms(broyden)= 0.40561E-02 rms(prec ) = 0.47559E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 6.2722 2.9389 2.4176 1.3417 1.2900 1.2900 1.0522 1.0522 0.9442 0.9442 0.7645 0.7645 0.5109 0.5109 0.3584 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20542.03957527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28821366 PAW double counting = 18931.17216841 -18786.71566593 entropy T*S EENTRO = 0.04949710 eigenvalues EBANDS = -2135.30442499 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.46888786 eV energy without entropy = -383.51838496 energy(sigma->0) = -383.48538689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.3349433E-02 (-0.1393657E-04) number of electron 184.0000050 magnetization augmentation part 6.1491920 magnetization Broyden mixing: rms(total) = 0.29192E-02 rms(broyden)= 0.29180E-02 rms(prec ) = 0.34435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 6.9557 3.4494 2.4156 1.8324 1.3605 1.3605 1.0150 1.0150 1.1068 1.1068 0.8098 0.8098 0.7654 0.5111 0.5111 0.3584 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20542.68955222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.28393919 PAW double counting = 18933.35761612 -18788.90084149 entropy T*S EENTRO = 0.04939770 eigenvalues EBANDS = -2134.65369573 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47223729 eV energy without entropy = -383.52163499 energy(sigma->0) = -383.48870319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4808062E-02 (-0.3509094E-04) number of electron 184.0000050 magnetization augmentation part 6.1492592 magnetization Broyden mixing: rms(total) = 0.24792E-02 rms(broyden)= 0.24709E-02 rms(prec ) = 0.28074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 7.4068 3.5625 2.3120 2.3120 1.2048 1.2048 1.2507 1.2507 0.9993 0.9993 0.8750 0.8750 0.8043 0.8043 0.5111 0.5111 0.3584 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20543.22048210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27525643 PAW double counting = 18938.89000534 -18794.43310446 entropy T*S EENTRO = 0.04940359 eigenvalues EBANDS = -2134.11902330 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47704535 eV energy without entropy = -383.52644895 energy(sigma->0) = -383.49351322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.9847036E-03 (-0.3946871E-05) number of electron 184.0000050 magnetization augmentation part 6.1491293 magnetization Broyden mixing: rms(total) = 0.18479E-02 rms(broyden)= 0.18434E-02 rms(prec ) = 0.20469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5314 7.5075 3.6474 2.3195 2.3195 1.4294 1.4294 1.1690 1.1690 1.0978 1.0978 0.9097 0.9097 0.8781 0.7368 0.7368 0.5111 0.5111 0.3584 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20543.38527914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27465100 PAW double counting = 18938.64951843 -18794.19224840 entropy T*S EENTRO = 0.04929266 eigenvalues EBANDS = -2133.95486374 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47803006 eV energy without entropy = -383.52732272 energy(sigma->0) = -383.49446094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.7381760E-03 (-0.3428490E-05) number of electron 184.0000050 magnetization augmentation part 6.1490714 magnetization Broyden mixing: rms(total) = 0.84271E-03 rms(broyden)= 0.84066E-03 rms(prec ) = 0.10144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5899 7.8094 4.4435 2.5542 2.5542 1.4192 1.4192 1.1777 1.1777 1.0415 1.0415 1.1560 0.9466 0.9466 0.8284 0.7721 0.7721 0.5111 0.5111 0.3584 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20543.41796737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27311450 PAW double counting = 18937.84447035 -18793.38720409 entropy T*S EENTRO = 0.04935531 eigenvalues EBANDS = -2133.92143608 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47876823 eV energy without entropy = -383.52812354 energy(sigma->0) = -383.49522000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7417527E-03 (-0.3073012E-05) number of electron 184.0000050 magnetization augmentation part 6.1490254 magnetization Broyden mixing: rms(total) = 0.43307E-03 rms(broyden)= 0.43056E-03 rms(prec ) = 0.53099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6046 8.1242 4.6754 2.5913 2.5913 1.5333 1.5333 1.2194 1.2194 1.2206 1.0593 1.0593 0.9533 0.9533 0.8595 0.8595 0.7521 0.7521 0.5111 0.5111 0.3584 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20543.47179488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27158298 PAW double counting = 18938.16488226 -18793.70791005 entropy T*S EENTRO = 0.04932749 eigenvalues EBANDS = -2133.86649693 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47950999 eV energy without entropy = -383.52883748 energy(sigma->0) = -383.49595248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.2336468E-03 (-0.5448532E-06) number of electron 184.0000050 magnetization augmentation part 6.1490208 magnetization Broyden mixing: rms(total) = 0.34832E-03 rms(broyden)= 0.34806E-03 rms(prec ) = 0.41693E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6369 8.2241 5.1371 2.7017 2.7017 1.7043 1.7043 1.1347 1.1347 1.2296 1.1983 1.1983 1.0295 1.0295 0.9037 0.9037 0.8322 0.7521 0.7521 0.5111 0.5111 0.3584 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20543.51490621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27176148 PAW double counting = 18937.73480222 -18793.27789769 entropy T*S EENTRO = 0.04933457 eigenvalues EBANDS = -2133.82373715 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47974363 eV energy without entropy = -383.52907820 energy(sigma->0) = -383.49618849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2120830E-03 (-0.6657293E-06) number of electron 184.0000050 magnetization augmentation part 6.1490184 magnetization Broyden mixing: rms(total) = 0.39055E-03 rms(broyden)= 0.39007E-03 rms(prec ) = 0.43806E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6830 8.4731 5.5678 3.1238 2.4152 2.3099 1.5782 1.5782 1.2208 1.2208 1.0624 1.0624 1.1433 1.1433 0.9210 0.9210 0.8514 0.8514 0.7634 0.7634 0.5111 0.5111 0.3584 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20543.53258259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27149453 PAW double counting = 18937.03909529 -18792.58221478 entropy T*S EENTRO = 0.04933235 eigenvalues EBANDS = -2133.80597967 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.47995572 eV energy without entropy = -383.52928806 energy(sigma->0) = -383.49639983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.9580375E-04 (-0.4171797E-06) number of electron 184.0000050 magnetization augmentation part 6.1490286 magnetization Broyden mixing: rms(total) = 0.26893E-03 rms(broyden)= 0.26865E-03 rms(prec ) = 0.28883E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6824 8.5949 5.6962 3.2293 2.4967 2.1718 2.1718 1.1037 1.1037 1.2533 1.2533 1.3136 1.0166 1.0166 1.0559 1.0559 0.9004 0.9004 0.7950 0.7543 0.7543 0.5111 0.5111 0.3584 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20543.55405866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27169338 PAW double counting = 18936.96435471 -18792.50742958 entropy T*S EENTRO = 0.04933623 eigenvalues EBANDS = -2133.78484674 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48005152 eV energy without entropy = -383.52938775 energy(sigma->0) = -383.49649693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.2986844E-04 (-0.1426432E-06) number of electron 184.0000050 magnetization augmentation part 6.1490270 magnetization Broyden mixing: rms(total) = 0.16705E-03 rms(broyden)= 0.16680E-03 rms(prec ) = 0.18582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6952 8.6628 5.9252 3.4884 2.3511 2.3511 1.7247 1.4760 1.4760 1.2138 1.2138 1.3034 1.3034 1.0464 1.0464 0.3584 0.3584 0.5111 0.5111 0.9239 0.9239 0.9076 0.9076 0.8781 0.7586 0.7586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20543.56298286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27171785 PAW double counting = 18937.06244327 -18792.60552763 entropy T*S EENTRO = 0.04933130 eigenvalues EBANDS = -2133.77596246 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48008139 eV energy without entropy = -383.52941268 energy(sigma->0) = -383.49652515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.2089399E-04 (-0.2244089E-06) number of electron 184.0000050 magnetization augmentation part 6.1490434 magnetization Broyden mixing: rms(total) = 0.19314E-03 rms(broyden)= 0.19278E-03 rms(prec ) = 0.20449E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6725 8.6711 6.1332 3.4184 2.4249 2.4249 1.7986 1.7986 1.1170 1.1170 1.2322 1.2322 1.0342 1.0342 1.1215 1.0675 1.0675 0.3584 0.3584 0.5111 0.5111 0.9339 0.9339 0.8365 0.8365 0.7565 0.7565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20543.56768436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27172046 PAW double counting = 18937.10961209 -18792.65271325 entropy T*S EENTRO = 0.04934002 eigenvalues EBANDS = -2133.77127639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48010228 eV energy without entropy = -383.52944230 energy(sigma->0) = -383.49654895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.7907756E-05 (-0.4758419E-07) number of electron 184.0000050 magnetization augmentation part 6.1490434 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14186.83919355 -Hartree energ DENC = -20543.56738047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.27168994 PAW double counting = 18937.16789099 -18792.71099078 entropy T*S EENTRO = 0.04934054 eigenvalues EBANDS = -2133.77155954 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.48011019 eV energy without entropy = -383.52945073 energy(sigma->0) = -383.49655704 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5747 2 -57.3996 3 -57.9724 4 -57.6457 5 -57.5669 6 -58.0409 7 -93.0501 8 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-.190E+01 0.532E+01 -.419E+01 0.215E-04 -.448E-04 0.662E-04 ----------------------------------------------------------------------------------------------- 0.400E+02 -.597E+02 -.338E+02 0.277E-12 -.313E-12 0.391E-12 -.400E+02 0.596E+02 0.338E+02 -.484E-03 0.350E-03 -.606E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.23874 10.56494 4.70995 0.025025 -0.015189 -0.004883 7.78825 7.95600 3.98831 0.005721 -0.032499 -0.001795 3.88575 9.14152 3.23027 0.000428 -0.001480 -0.003291 19.58702 12.76196 7.47452 0.044225 0.022160 0.007295 16.71215 11.60195 7.54130 -0.042460 -0.023700 -0.046304 18.07590 15.49834 7.47239 -0.011371 0.003020 -0.026531 7.85079 9.81787 4.08625 0.060909 -0.001363 -0.055212 4.83959 10.73112 3.49561 0.006053 -0.001255 0.037325 10.59943 10.81500 5.23522 -0.045125 -0.108636 -0.072629 13.25365 9.50593 5.21218 0.039673 0.030961 0.110569 11.02807 8.46359 7.09584 -0.022887 0.032709 -0.024084 18.40578 11.48490 6.77049 0.000720 0.007684 0.013235 19.50893 14.49115 6.80014 -0.008186 0.035608 0.006230 19.29883 8.42824 6.71322 0.069581 -0.042501 -0.077986 17.35125 6.39570 5.65250 -0.133959 0.167626 -0.120717 17.18372 7.30706 8.56366 0.360694 0.031917 0.442175 8.21704 10.45072 2.60301 0.045540 0.015059 0.009557 9.05893 10.22997 5.13894 -0.056671 0.018055 0.012213 5.57265 11.25241 2.08256 -0.025396 0.007043 0.003698 3.78429 11.95070 3.91753 -0.033397 0.024155 -0.009155 18.28464 11.65231 5.12574 0.048806 0.060644 0.045501 19.00515 9.99147 7.12470 -0.030106 -0.006471 -0.000100 19.40667 14.26391 5.14224 -0.035316 0.080264 -0.041714 20.93113 15.32554 7.03986 0.020511 -0.067644 -0.076612 11.63714 9.55272 5.85638 -0.049507 -0.045248 0.016112 10.14628 9.21408 8.37698 0.092535 0.080865 0.067082 13.87713 11.11484 5.27810 0.126614 0.066333 -0.050874 17.93802 7.38181 6.97938 -0.006833 0.038190 0.006853 18.26375 7.69194 9.87408 -0.880409 -0.069173 -0.532966 18.38170 5.14283 5.07510 0.158378 -0.286578 0.151425 5.88849 9.99431 5.58669 -0.001367 0.014216 0.024836 6.47790 11.58281 5.06614 -0.017102 -0.001091 0.011019 7.46684 10.88885 2.14982 -0.015014 -0.028525 0.020827 7.63143 7.48870 4.97048 -0.018629 -0.000527 0.048086 8.73813 7.57156 3.58753 0.010020 0.002633 -0.017282 6.98537 7.62133 3.31458 -0.012979 -0.011868 -0.011890 3.09180 9.27236 2.47850 0.007387 -0.009334 0.004593 3.41565 8.79256 4.16385 0.004237 0.006256 -0.015205 4.55294 8.34002 2.87830 -0.013301 0.000816 -0.003351 5.01045 11.71503 1.44162 -0.002962 0.016735 -0.028393 2.92795 11.70113 4.29658 0.005382 -0.002455 -0.006064 11.09296 11.21685 3.89372 0.026685 0.031580 -0.067194 10.56122 11.98559 6.15009 -0.012913 0.063589 0.072175 13.98977 8.47644 6.01118 0.014749 -0.017392 -0.009740 13.32275 9.14518 3.77047 -0.040154 -0.057385 -0.095870 10.08689 7.48286 6.48655 -0.015527 -0.023792 -0.004340 12.21372 7.77718 7.67792 0.006369 0.000001 0.020693 9.20061 9.54780 8.20558 -0.025902 -0.015442 -0.021938 10.62314 9.83538 9.03129 -0.037251 -0.075178 -0.067333 14.61466 11.39442 4.63352 -0.017800 -0.031653 -0.073407 14.03093 11.56215 6.17709 -0.036787 0.034239 0.122821 19.45565 12.78537 8.56977 0.027899 0.019843 0.005716 20.61075 12.39634 7.28725 0.050975 -0.010964 0.007549 18.68065 12.48355 4.78331 -0.043668 -0.066868 0.045150 16.69937 11.42166 8.62650 0.071083 0.001845 -0.024260 16.08960 10.83256 7.06333 -0.136198 -0.016436 0.028264 16.25459 12.58439 7.34778 -0.018060 -0.008045 0.001452 18.04881 16.50691 7.03026 0.010858 -0.008660 0.010780 18.13566 15.61079 8.56763 0.026907 -0.004531 -0.039324 17.11130 15.01724 7.24899 0.016440 -0.012119 -0.009389 19.61719 15.02035 4.56873 -0.013788 -0.074953 0.066512 20.93817 16.02239 7.70930 0.003103 0.103557 0.099518 19.63897 8.32613 5.25685 -0.006864 -0.006020 0.059810 20.47669 8.02071 7.53359 -0.020126 -0.015325 -0.010250 16.09265 5.76759 6.14457 -0.002909 -0.014767 0.028577 17.10013 7.25798 4.45928 0.012321 -0.017293 0.046931 16.06777 8.29062 8.68355 -0.008536 -0.010003 -0.030336 16.68727 5.91107 8.75510 -0.004759 0.046685 -0.026320 18.43938 8.65958 10.09835 0.094464 0.314120 0.103299 19.05830 7.11444 10.07935 0.479472 -0.310174 0.115989 19.12228 5.36527 4.41418 0.000226 0.006455 -0.011588 18.66919 4.37804 5.69151 -0.069773 0.167672 -0.155536 ----------------------------------------------------------------------------------- total drift: 0.032057 -0.066991 0.005603 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.4801101901 eV energy without entropy= -383.5294507268 energy(sigma->0) = -383.49655704 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.493 0.013 2.178 2 0.672 1.506 0.017 2.196 3 0.671 1.504 0.017 2.192 4 0.672 1.497 0.013 2.182 5 0.673 1.507 0.017 2.197 6 0.671 1.502 0.017 2.190 7 0.667 0.960 0.334 1.960 8 0.673 0.959 0.318 1.950 9 0.678 0.964 0.267 1.909 10 0.680 0.987 0.240 1.907 11 0.679 0.981 0.234 1.894 12 0.666 0.963 0.336 1.965 13 0.672 0.959 0.318 1.949 14 0.673 0.964 0.274 1.912 15 0.679 0.983 0.238 1.900 16 0.679 0.972 0.231 1.882 17 1.243 2.951 0.010 4.204 18 1.235 2.971 0.005 4.211 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.946 0.010 4.200 22 1.234 2.978 0.005 4.217 23 1.242 2.951 0.010 4.202 24 1.245 2.946 0.011 4.201 25 0.974 2.196 0.006 3.175 26 0.964 2.231 0.014 3.209 27 0.967 2.233 0.014 3.214 28 0.974 2.196 0.006 3.177 29 0.961 2.245 0.014 3.220 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.161 0.002 0.000 0.163 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.153 43 0.153 0.001 0.000 0.153 44 0.151 0.001 0.000 0.152 45 0.152 0.001 0.000 0.153 46 0.152 0.001 0.000 0.153 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.160 0.004 0.000 0.165 50 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.162 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.162 0.002 0.000 0.164 56 0.161 0.002 0.000 0.164 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.151 0.001 0.000 0.152 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.152 69 0.163 0.004 0.000 0.168 70 0.165 0.004 0.000 0.169 71 0.161 0.004 0.000 0.165 72 0.160 0.004 0.000 0.164 -------------------------------------------------- tot 33.11 55.78 3.03 91.93 total amount of memory used by VASP MPI-rank0 563018. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7986. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 685.212 User time (sec): 605.340 System time (sec): 79.872 Elapsed time (sec): 686.867 Maximum memory used (kb): 1299436. Average memory used (kb): N/A Minor page faults: 442985 Major page faults: 0 Voluntary context switches: 13119